Abstract
A nonstoichiometric line phase, Rh3Cd5-δ (δ ∼ 0.56), is found in close vicinity to RhCd and structurally characterized by single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy. The compound crystallizes in the cubic space group Im3m (No. 229) with lattice constant a = 6.3859(9) Å and represents a 2 × 2 × 2 superstructure of RhCd, which accommodates a vacancy concentration of nearly 6% in its crystal structure. The first-principles electronic structure calculation on a hypothetical ordered configuration of Rh3Cd5-δ reveals that Rh-Cd heteroatomic interaction plays a major role in the stability of the compound. A combination of the total energy, formation energy, and crystal orbital Hamilton population calculations on hypothetical model configurations establishes that the compound upholds an optimum vacancy concentration in the Cd2a (Cd1) site for the stability of the phase.
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